9851894 -OEChem-05042401163D 76 80 0 0 0 0 0 0 0999 V2000 -5.9838 4.4252 -0.4264 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -2.0202 -0.5700 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 1.5436 -2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 2.9014 1.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 1.5391 0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 -3.0986 -1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 4.0566 1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 3.0862 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 0.5441 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -0.6856 -0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 0.5375 0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 -2.9336 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -3.7260 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 -1.9178 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1146 -4.3913 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7858 -2.5859 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 -3.3799 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -2.2344 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 -1.8256 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -1.1171 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.2226 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -0.5598 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 1.2389 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8700 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 1.5920 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -0.0846 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 0.3499 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 -0.1154 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 -1.1888 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -1.1568 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 2.5760 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 2.8542 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 1.7125 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 3.2072 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -2.0307 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 0.1594 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2684 -1.7677 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4666 -0.6889 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 2.9900 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 2.2762 -3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1239 2.1675 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 -4.3413 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -3.6535 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -4.4962 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 -3.0582 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 -1.1424 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 -1.4078 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4037 -4.8945 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0436 -5.1657 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7541 -3.2554 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5450 -1.8245 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3600 -2.6899 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1345 -3.8995 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -1.3661 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 -2.9153 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 -2.7107 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 -1.1639 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 -1.6418 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 1.1068 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -1.8477 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 3.3404 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.6843 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 1.6698 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5799 0.9985 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1098 -2.4090 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4572 -0.5022 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 1.8142 -4.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 2.2578 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 3.3117 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 2.5864 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 1.1153 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 2.2467 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 -4.6674 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 -4.2618 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 -5.0890 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 4.9069 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 3 40 1 0 0 0 0 4 31 1 0 0 0 0 4 41 1 0 0 0 0 5 27 2 0 0 0 0 6 35 1 0 0 0 0 6 42 1 0 0 0 0 7 39 1 0 0 0 0 7 76 1 0 0 0 0 8 39 2 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 10 58 1 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 28 29 2 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 60 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 39 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > 9851894 > 1.2 > 1 17 14 8 15 6 12 23 16 20 4 21 24 10 11 9 18 19 22 5 3 2 13 7 > 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.18 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 0.66 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 76 0.5 8 -0.57 9 -0.57 > 13.2 > 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 34 rings 6 28 29 35 36 37 38 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009653F600000001 > 111.6672 > 71.199 > 12144600 37 18411700980517800882 12539745 222 18342462551795354043 13782708 43 18408609162547969018 14118638 360 18261670497574067284 14150022 121 18342462556422214739 15064986 266 18411133649972239421 15183329 4 18199740346473155276 15276724 80 18128813221612383831 15347591 1 18410013251865950012 19611394 137 18340487859187213433 21927370 108 17894921758847762083 23559900 14 18200580429249509832 25269216 80 18260559926632513862 2747138 104 18188773971653051003 4073 2 18412259528831500098 4144715 1 18410012178450660634 4625314 4 18410009919250740609 5104073 3 18411128156777503392 6698420 124 18052539876909074913 > 819.9 26.92 6.1 1.85 24.15 0.21 0.56 17.7 -7.82 -9.76 -0.74 -1.6 -1.44 4.81 > 1746.503 > 462.6 > 2 5 10 $$$$